GENERAL INFO

Title: /template-1/ts1/c5 ts1_FFIAIA_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236871
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C46H31N7O5Pd2
Calculation type: Geometry optimization TS
Method(s): RMN15
Temperature 353.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2781.40535249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1456 2.7413 6.1946 7.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-396.0042 -359.2291 -349.1258 -25.8388 29.5463 24.5037

JOB |

Energies

Energy Value Units
SCF Done: -2781.40535249 Eh
Zero-point correction 0.677474 Eh
Thermal correction to Energy 0.745947 Eh
Thermal correction to Enthalpy 0.747065 Eh
Thermal correction to Gibbs Free Energy 0.566479 Eh
Sum of electronic and zero-point Energies -2780.727879 Eh
Sum of electronic and thermal Energies -2780.659405 Eh
Sum of electronic and thermal Enthalpies -2780.658288 Eh
Sum of electronic and thermal Free Energies -2780.838873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1456 2.7413 6.1947 7.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-396.0044 -359.2291 -349.1260 -25.8387 29.5464 24.5037

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